Information card for entry 7150614

Structure parameters

• Formula: C24 H16 N2 O2
• Calculated formula: C24 H16 N2 O2
• SMILES: o1c(c2nnc(c3c2c2c(ccc4ccc(c3c24)C)C)c2occc2)ccc1
• Title of publication: Diels‒Alder reactions of 3,6-disubstituted 1,2,4,5-tetrazines. Synthesis and X-ray crystal structures of diazafluoranthene derivatives
• Authors of publication: Rahanyan, Nelli; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 2082 - 2092
• a: 8.3569 ± 0.0005 Å
• b: 9.9526 ± 0.0006 Å
• c: 21.8278 ± 0.0009 Å
• α: 90°
• β: 100.864 ± 0.004°
• γ: 90°
• Cell volume: 1782.94 ± 0.17 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1263
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No